REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3oin_1_B DATA FIRST_RESID 28 DATA SEQUENCE PPVLTSKDKI TKRMIVVLAM ASLETHKIXX XXXXXXKYVL LNXDDHQGLL DATA SEQUENCE KKMGRDISEA RPDITHQCLL TLLDSPINKA GKLQVYIQTS RGILIEVNPT DATA SEQUENCE VRIPRTFKRF SGLMVQLLHK LSIRSVNSEE KLLKVIKNPI TDHLPTKCRK DATA SEQUENCE VTLSFDAPVI RVQDYIEKLD DDESICVFVG AMARGKDNFA DEYVDEKVGL DATA SEQUENCE SNYPLSASVA CSKFCHGAED AWNIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P C 0.000 177.296 177.300 -0.007 0.000 1.155 28 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 28 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 29 P HA 0.247 nan 4.420 nan 0.000 0.266 29 P C -0.579 176.716 177.300 -0.008 0.000 1.195 29 P CA -0.314 62.781 63.100 -0.009 0.000 0.768 29 P CB 0.491 32.184 31.700 -0.011 0.000 0.838 30 V N 4.251 124.160 119.914 -0.008 0.000 2.455 30 V HA 0.081 4.195 4.120 -0.010 0.000 0.273 30 V C 0.597 176.685 176.094 -0.010 0.000 1.045 30 V CA -0.370 61.924 62.300 -0.010 0.000 0.976 30 V CB 0.200 32.015 31.823 -0.013 0.000 0.993 30 V HN 0.390 nan 8.190 nan 0.000 0.475 31 L N 6.024 127.241 121.223 -0.010 0.000 2.410 31 L HA 0.479 4.813 4.340 -0.010 0.000 0.273 31 L C 0.688 177.549 176.870 -0.015 0.000 1.152 31 L CA 0.356 55.194 54.840 -0.004 0.000 0.855 31 L CB 0.982 43.044 42.059 0.006 0.000 1.129 31 L HN 0.884 nan 8.230 nan 0.000 0.463 32 T N -2.341 112.214 114.554 0.001 0.000 2.865 32 T HA 0.237 4.581 4.350 -0.010 0.000 0.294 32 T C 0.872 175.605 174.700 0.056 0.000 1.119 32 T CA -0.134 61.968 62.100 0.003 0.000 1.007 32 T CB 1.566 70.434 68.868 -0.001 0.000 1.225 32 T HN 0.519 nan 8.240 nan 0.000 0.515 33 S N 0.098 115.859 115.700 0.101 0.000 2.469 33 S HA -0.088 4.376 4.470 -0.010 0.000 0.238 33 S C 1.621 176.293 174.600 0.120 0.000 0.998 33 S CA 0.656 58.962 58.200 0.176 0.000 0.957 33 S CB -0.667 62.702 63.200 0.282 0.000 0.764 33 S HN 0.758 nan 8.310 nan 0.000 0.514 34 K N 1.217 121.665 120.400 0.080 0.000 2.097 34 K HA -0.029 4.285 4.320 -0.010 0.000 0.206 34 K C 0.575 177.202 176.600 0.044 0.000 1.049 34 K CA 1.135 57.456 56.287 0.057 0.000 0.933 34 K CB -0.203 32.320 32.500 0.038 0.000 0.717 34 K HN 0.362 nan 8.250 nan 0.000 0.442 35 D N 1.120 121.545 120.400 0.041 0.000 2.352 35 D HA -0.004 4.629 4.640 -0.010 0.000 0.245 35 D C 0.213 176.536 176.300 0.038 0.000 1.224 35 D CA 0.187 54.205 54.000 0.030 0.000 0.879 35 D CB 0.794 41.607 40.800 0.022 0.000 1.057 35 D HN -0.153 nan 8.370 nan 0.000 0.491 36 K N 3.960 124.378 120.400 0.030 0.000 2.404 36 K HA 0.114 4.427 4.320 -0.010 0.000 0.194 36 K C 0.892 177.505 176.600 0.022 0.000 1.023 36 K CA -0.071 56.233 56.287 0.029 0.000 1.094 36 K CB 0.962 33.475 32.500 0.021 0.000 0.841 36 K HN 0.505 nan 8.250 nan 0.000 0.523 37 I N 0.317 120.895 120.570 0.014 0.000 3.443 37 I HA -0.002 4.162 4.170 -0.010 0.000 0.277 37 I C 0.475 176.590 176.117 -0.004 0.000 1.169 37 I CA 0.448 61.750 61.300 0.005 0.000 1.419 37 I CB -0.779 37.221 38.000 -0.002 0.000 1.331 37 I HN -0.166 nan 8.210 nan 0.000 0.458 38 T N 4.145 118.694 114.554 -0.009 0.000 2.871 38 T HA -0.052 4.292 4.350 -0.010 0.000 0.296 38 T C 0.499 175.177 174.700 -0.037 0.000 0.998 38 T CA 0.151 62.232 62.100 -0.031 0.000 1.162 38 T CB 0.265 69.115 68.868 -0.030 0.000 0.947 38 T HN 0.117 nan 8.240 nan 0.000 0.536 39 K N 4.177 124.527 120.400 -0.084 0.000 2.412 39 K HA 0.170 4.484 4.320 -0.010 0.000 0.284 39 K C 0.512 177.023 176.600 -0.148 0.000 1.046 39 K CA -0.247 55.974 56.287 -0.109 0.000 0.999 39 K CB 0.349 32.728 32.500 -0.201 0.000 0.941 39 K HN 0.747 nan 8.250 nan 0.000 0.474 40 R N 3.433 123.940 120.500 0.012 0.000 2.766 40 R HA 0.342 4.676 4.340 -0.010 0.000 0.270 40 R C -1.453 175.077 176.300 0.384 0.000 1.035 40 R CA -1.111 55.069 56.100 0.132 0.000 0.911 40 R CB 0.856 31.217 30.300 0.102 0.000 1.243 40 R HN 0.603 nan 8.270 nan 0.000 0.460 41 M N 1.813 121.683 119.600 0.451 0.000 2.300 41 M HA 0.461 4.935 4.480 -0.010 0.000 0.348 41 M C -1.590 174.819 176.300 0.182 0.000 1.151 41 M CA -0.750 54.751 55.300 0.335 0.000 1.046 41 M CB 1.214 33.991 32.600 0.295 0.000 1.647 41 M HN 0.612 nan 8.290 nan 0.000 0.451 42 I N 4.544 125.178 120.570 0.106 0.000 2.509 42 I HA 0.502 4.666 4.170 -0.010 0.000 0.293 42 I C -0.979 175.110 176.117 -0.048 0.000 1.020 42 I CA -0.618 60.717 61.300 0.060 0.000 1.088 42 I CB 2.165 40.212 38.000 0.079 0.000 1.267 42 I HN 0.386 nan 8.210 nan 0.000 0.430 43 V N 6.257 126.150 119.914 -0.034 0.000 2.448 43 V HA 0.486 4.600 4.120 -0.010 0.000 0.295 43 V C -0.432 175.612 176.094 -0.083 0.000 1.025 43 V CA -0.764 61.473 62.300 -0.106 0.000 0.859 43 V CB 2.031 33.818 31.823 -0.059 0.000 0.988 43 V HN 0.408 nan 8.190 nan 0.000 0.431 44 V N 6.407 126.197 119.914 -0.207 0.000 2.347 44 V HA 0.410 4.524 4.120 -0.010 0.000 0.280 44 V C -0.069 176.001 176.094 -0.040 0.000 1.021 44 V CA -0.499 61.725 62.300 -0.126 0.000 0.847 44 V CB 1.556 33.178 31.823 -0.335 0.000 0.990 44 V HN 0.644 nan 8.190 nan 0.000 0.444 45 L N 5.351 126.575 121.223 0.002 0.000 2.312 45 L HA 0.611 4.944 4.340 -0.010 0.000 0.287 45 L C 0.702 177.551 176.870 -0.035 0.000 1.091 45 L CA 0.123 54.951 54.840 -0.020 0.000 0.846 45 L CB 0.621 42.684 42.059 0.006 0.000 1.219 45 L HN 0.754 nan 8.230 nan 0.000 0.439 46 A N 4.072 126.802 122.820 -0.150 0.000 2.269 46 A HA 0.686 5.000 4.320 -0.010 0.000 0.319 46 A C 0.851 178.258 177.584 -0.295 0.000 1.110 46 A CA -0.549 51.363 52.037 -0.208 0.000 0.847 46 A CB 0.832 19.628 19.000 -0.341 0.000 1.161 46 A HN 0.724 nan 8.150 nan 0.000 0.497 47 M N -1.744 117.759 119.600 -0.162 0.000 2.503 47 M HA -0.209 4.265 4.480 -0.010 0.000 0.199 47 M C 0.701 176.976 176.300 -0.041 0.000 0.466 47 M CA 0.940 56.191 55.300 -0.082 0.000 0.510 47 M CB -2.912 29.625 32.600 -0.104 0.000 1.858 47 M HN 1.156 nan 8.290 nan 0.000 0.799 48 A N 0.561 123.371 122.820 -0.017 0.000 2.498 48 A HA 0.374 4.688 4.320 -0.010 0.000 0.239 48 A C 0.909 178.525 177.584 0.054 0.000 1.068 48 A CA 0.552 52.605 52.037 0.026 0.000 0.766 48 A CB 0.364 19.396 19.000 0.052 0.000 1.003 48 A HN 0.512 nan 8.150 nan 0.000 0.497 49 S N 2.225 117.970 115.700 0.076 0.000 2.473 49 S HA 0.498 4.962 4.470 -0.010 0.000 0.312 49 S C -0.468 174.202 174.600 0.117 0.000 1.087 49 S CA -0.468 57.785 58.200 0.089 0.000 1.077 49 S CB -0.916 62.338 63.200 0.090 0.000 1.065 49 S HN 0.530 nan 8.310 nan 0.000 0.510 50 L N 4.765 126.042 121.223 0.089 0.000 2.529 50 L HA 0.464 4.798 4.340 -0.010 0.000 0.246 50 L C -0.268 176.633 176.870 0.052 0.000 1.394 50 L CA -0.423 54.461 54.840 0.073 0.000 0.906 50 L CB 0.745 42.829 42.059 0.042 0.000 1.170 50 L HN 0.450 nan 8.230 nan 0.000 0.501 51 E N 1.581 121.825 120.200 0.073 0.000 2.242 51 E HA 0.452 4.796 4.350 -0.010 0.000 0.275 51 E C 0.051 176.700 176.600 0.082 0.000 1.002 51 E CA -0.213 56.229 56.400 0.071 0.000 0.841 51 E CB 2.287 32.030 29.700 0.072 0.000 1.109 51 E HN 0.333 nan 8.360 nan 0.000 0.394 52 T N -0.481 114.133 114.554 0.100 0.000 2.895 52 T HA 0.545 4.889 4.350 -0.010 0.000 0.283 52 T C -0.485 174.343 174.700 0.215 0.000 1.014 52 T CA -0.807 61.386 62.100 0.155 0.000 1.037 52 T CB 1.400 70.374 68.868 0.176 0.000 1.006 52 T HN 0.555 nan 8.240 nan 0.000 0.468 53 H N 0.402 119.525 119.070 0.088 0.000 2.865 53 H HA 0.607 5.157 4.556 -0.010 0.000 0.362 53 H C -0.996 174.251 175.328 -0.135 0.000 1.114 53 H CA -0.816 55.206 56.048 -0.044 0.000 1.208 53 H CB 1.651 31.285 29.762 -0.215 0.000 1.727 53 H HN 0.620 nan 8.280 nan 0.000 0.534 54 K N 4.117 123.939 120.400 -0.963 0.000 2.156 54 K HA 0.485 4.799 4.320 -0.010 0.000 0.250 54 K C -1.068 174.989 176.600 -0.907 0.000 0.955 54 K CA -0.640 54.997 56.287 -1.083 0.000 0.855 54 K CB 1.043 32.795 32.500 -1.246 0.000 1.101 54 K HN 0.665 nan 8.250 nan 0.000 0.434 65 Y N -0.419 119.887 120.300 0.012 0.000 2.524 65 Y HA 0.753 5.297 4.550 -0.011 0.000 0.344 65 Y C 0.516 176.420 175.900 0.006 0.000 1.012 65 Y CA -0.580 57.524 58.100 0.006 0.000 1.068 65 Y CB 2.572 41.065 38.460 0.056 0.000 1.249 65 Y HN 0.876 nan 8.280 nan 0.000 0.468 66 V N -0.004 120.023 119.914 0.187 0.000 3.114 66 V HA 0.570 4.684 4.120 -0.010 0.000 0.308 66 V C -0.965 175.235 176.094 0.176 0.000 1.168 66 V CA -1.465 60.936 62.300 0.168 0.000 1.015 66 V CB 1.873 33.849 31.823 0.255 0.000 1.050 66 V HN 0.672 nan 8.190 nan 0.000 0.433 67 L N 2.564 123.862 121.223 0.125 0.000 2.455 67 L HA 0.233 4.567 4.340 -0.010 0.000 0.272 67 L C 0.151 177.207 176.870 0.311 0.000 1.174 67 L CA -0.259 54.674 54.840 0.155 0.000 0.869 67 L CB 0.990 43.111 42.059 0.104 0.000 1.130 67 L HN 0.645 nan 8.230 nan 0.000 0.474 68 L N 5.286 126.636 121.223 0.212 0.000 2.513 68 L HA 0.082 4.416 4.340 -0.010 0.000 0.272 68 L C 0.082 177.151 176.870 0.330 0.000 1.187 68 L CA 0.681 55.633 54.840 0.188 0.000 0.895 68 L CB 0.122 42.203 42.059 0.037 0.000 1.147 68 L HN 0.847 nan 8.230 nan 0.000 0.483 72 D N 0.205 120.417 120.400 -0.313 0.000 2.162 72 D HA -0.009 4.625 4.640 -0.010 0.000 0.203 72 D C 0.948 176.978 176.300 -0.449 0.000 0.967 72 D CA 1.189 54.902 54.000 -0.479 0.000 0.840 72 D CB -0.074 40.226 40.800 -0.833 0.000 0.972 72 D HN 0.475 nan 8.370 nan 0.000 0.482 73 H N -0.609 118.430 119.070 -0.052 0.000 2.784 73 H HA 0.150 4.701 4.556 -0.009 0.000 0.273 73 H C 1.643 176.931 175.328 -0.066 0.000 1.112 73 H CA -0.127 55.870 56.048 -0.084 0.000 1.162 73 H CB 0.395 30.073 29.762 -0.140 0.000 1.586 73 H HN 0.097 nan 8.280 nan 0.000 0.548 74 Q N 0.831 120.641 119.800 0.016 0.000 2.226 74 Q HA -0.070 4.264 4.340 -0.010 0.000 0.204 74 Q C 1.853 177.857 176.000 0.006 0.000 0.975 74 Q CA 1.651 57.458 55.803 0.007 0.000 0.866 74 Q CB -0.181 28.546 28.738 -0.018 0.000 0.915 74 Q HN 0.404 nan 8.270 nan 0.000 0.440 75 G N 0.188 108.990 108.800 0.004 0.000 2.920 75 G HA2 0.157 4.111 3.960 -0.010 0.000 0.208 75 G HA3 0.157 4.111 3.960 -0.010 0.000 0.208 75 G C 0.778 175.683 174.900 0.008 0.000 1.159 75 G CA 0.042 45.144 45.100 0.003 0.000 0.784 75 G HN 0.276 nan 8.290 nan 0.000 0.535 76 L N -0.166 121.064 121.223 0.013 0.000 3.135 76 L HA 0.411 4.745 4.340 -0.010 0.000 0.279 76 L C 1.994 178.858 176.870 -0.011 0.000 1.200 76 L CA 0.066 54.907 54.840 0.002 0.000 1.016 76 L CB 0.351 42.410 42.059 -0.000 0.000 1.391 76 L HN 0.042 nan 8.230 nan 0.000 0.588 77 L N -0.264 120.957 121.223 -0.004 0.000 1.988 77 L HA -0.179 4.155 4.340 -0.010 0.000 0.207 77 L C 2.611 179.477 176.870 -0.006 0.000 1.071 77 L CA 1.287 56.121 54.840 -0.010 0.000 0.744 77 L CB -0.333 41.728 42.059 0.003 0.000 0.893 77 L HN 0.259 nan 8.230 nan 0.000 0.433 78 K N 1.073 121.473 120.400 0.000 0.000 2.032 78 K HA -0.236 4.078 4.320 -0.010 0.000 0.209 78 K C 2.061 178.663 176.600 0.003 0.000 1.048 78 K CA 1.657 57.946 56.287 0.003 0.000 0.927 78 K CB -0.285 32.217 32.500 0.003 0.000 0.712 78 K HN 0.049 nan 8.250 nan 0.000 0.441 79 K N -0.674 119.728 120.400 0.002 0.000 2.160 79 K HA -0.180 4.134 4.320 -0.010 0.000 0.206 79 K C 1.702 178.306 176.600 0.006 0.000 1.047 79 K CA 2.043 58.332 56.287 0.005 0.000 0.930 79 K CB -0.121 32.382 32.500 0.006 0.000 0.720 79 K HN 0.282 nan 8.250 nan 0.000 0.450 80 M N -0.102 119.498 119.600 0.001 0.000 2.431 80 M HA 0.265 4.739 4.480 -0.010 0.000 0.237 80 M C 1.032 177.338 176.300 0.009 0.000 1.130 80 M CA 0.915 56.218 55.300 0.005 0.000 1.002 80 M CB -0.509 32.084 32.600 -0.012 0.000 1.524 80 M HN 0.383 nan 8.290 nan 0.000 0.482 81 G N 1.709 110.514 108.800 0.007 0.000 2.273 81 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.280 81 G HA3 -0.173 3.781 3.960 -0.010 0.000 0.280 81 G C -0.024 174.882 174.900 0.011 0.000 1.047 81 G CA 0.440 45.546 45.100 0.010 0.000 0.869 81 G HN 0.856 nan 8.290 nan 0.000 0.502 82 R N -0.443 120.061 120.500 0.006 0.000 2.832 82 R HA 0.637 4.971 4.340 -0.010 0.000 0.271 82 R C -0.791 175.515 176.300 0.010 0.000 0.996 82 R CA -1.157 54.948 56.100 0.008 0.000 0.977 82 R CB 0.934 31.231 30.300 -0.005 0.000 1.168 82 R HN 0.172 nan 8.270 nan 0.000 0.482 83 D N 0.220 120.630 120.400 0.016 0.000 2.253 83 D HA 0.305 4.939 4.640 -0.010 0.000 0.249 83 D C 1.457 177.769 176.300 0.020 0.000 1.049 83 D CA -0.513 53.497 54.000 0.018 0.000 0.929 83 D CB 1.153 41.966 40.800 0.022 0.000 1.176 83 D HN 0.405 nan 8.370 nan 0.000 0.437 84 I N 0.772 121.353 120.570 0.018 0.000 2.286 84 I HA -0.264 3.900 4.170 -0.010 0.000 0.248 84 I C 2.220 178.352 176.117 0.025 0.000 1.115 84 I CA 0.963 62.275 61.300 0.019 0.000 1.392 84 I CB -0.339 37.668 38.000 0.012 0.000 1.065 84 I HN 0.380 nan 8.210 nan 0.000 0.418 85 S N 0.613 116.329 115.700 0.026 0.000 2.420 85 S HA -0.232 4.232 4.470 -0.010 0.000 0.237 85 S C 1.600 176.224 174.600 0.040 0.000 1.023 85 S CA 1.304 59.523 58.200 0.032 0.000 0.991 85 S CB -0.582 62.638 63.200 0.033 0.000 0.792 85 S HN 0.549 nan 8.310 nan 0.000 0.488 86 E N 1.026 121.250 120.200 0.040 0.000 2.511 86 E HA 0.237 4.581 4.350 -0.010 0.000 0.196 86 E C 0.933 177.572 176.600 0.064 0.000 1.066 86 E CA 0.503 56.933 56.400 0.049 0.000 0.871 86 E CB 0.013 29.738 29.700 0.042 0.000 0.863 86 E HN 0.712 nan 8.360 nan 0.000 0.520 87 A N 1.211 124.068 122.820 0.061 0.000 2.749 87 A HA 0.217 4.531 4.320 -0.010 0.000 0.299 87 A C 0.303 177.926 177.584 0.065 0.000 1.105 87 A CA -0.424 51.661 52.037 0.079 0.000 0.987 87 A CB 0.327 19.370 19.000 0.071 0.000 1.180 87 A HN -0.089 nan 8.150 nan 0.000 0.528 88 R N 0.557 121.099 120.500 0.070 0.000 3.135 88 R HA 0.210 4.544 4.340 -0.010 0.000 0.343 88 R C -2.194 174.174 176.300 0.114 0.000 1.227 88 R CA -1.742 54.393 56.100 0.058 0.000 1.227 88 R CB 0.153 30.474 30.300 0.034 0.000 1.436 88 R HN 0.343 nan 8.270 nan 0.000 0.595 89 P HA -0.143 nan 4.420 nan 0.000 0.226 89 P C 0.637 178.169 177.300 0.386 0.000 1.153 89 P CA 0.958 64.268 63.100 0.349 0.000 0.777 89 P CB 0.238 32.250 31.700 0.520 0.000 0.794 90 D N 0.452 120.982 120.400 0.217 0.000 2.221 90 D HA -0.165 4.469 4.640 -0.010 0.000 0.204 90 D C 1.932 178.279 176.300 0.077 0.000 0.982 90 D CA 0.842 54.916 54.000 0.124 0.000 0.857 90 D CB -0.869 39.874 40.800 -0.095 0.000 0.934 90 D HN 0.244 nan 8.370 nan 0.000 0.475 91 I N 0.962 121.569 120.570 0.061 0.000 2.202 91 I HA -0.213 3.951 4.170 -0.010 0.000 0.242 91 I C 2.455 178.588 176.117 0.025 0.000 1.091 91 I CA 1.359 62.674 61.300 0.024 0.000 1.368 91 I CB -0.510 37.503 38.000 0.022 0.000 1.058 91 I HN -0.004 nan 8.210 nan 0.000 0.410 92 T N -0.833 113.768 114.554 0.078 0.000 2.746 92 T HA -0.262 4.082 4.350 -0.010 0.000 0.267 92 T C 1.859 176.556 174.700 -0.006 0.000 1.039 92 T CA 1.459 63.609 62.100 0.084 0.000 1.142 92 T CB -0.540 68.444 68.868 0.193 0.000 0.866 92 T HN 0.466 nan 8.240 nan 0.000 0.444 93 H N 0.692 119.590 119.070 -0.287 0.000 2.319 93 H HA -0.126 4.424 4.556 -0.011 0.000 0.299 93 H C 2.562 177.691 175.328 -0.331 0.000 1.092 93 H CA 1.705 57.328 56.048 -0.709 0.000 1.302 93 H CB 0.007 29.298 29.762 -0.785 0.000 1.373 93 H HN 0.407 nan 8.280 nan 0.000 0.497 94 Q N 0.183 119.823 119.800 -0.268 0.000 2.084 94 Q HA -0.136 4.198 4.340 -0.010 0.000 0.202 94 Q C 2.547 178.448 176.000 -0.164 0.000 0.978 94 Q CA 1.762 57.410 55.803 -0.258 0.000 0.844 94 Q CB -0.092 28.558 28.738 -0.146 0.000 0.898 94 Q HN 0.528 nan 8.270 nan 0.000 0.426 95 C N 0.379 119.621 119.300 -0.098 0.000 2.440 95 C HA -0.076 4.378 4.460 -0.010 0.000 0.278 95 C C 2.620 177.578 174.990 -0.053 0.000 1.295 95 C CA 0.355 59.341 59.018 -0.054 0.000 1.738 95 C CB -1.036 26.691 27.740 -0.023 0.000 1.987 95 C HN 0.547 nan 8.230 nan 0.000 0.492 96 L N 0.327 121.513 121.223 -0.062 0.000 2.012 96 L HA -0.188 4.146 4.340 -0.010 0.000 0.210 96 L C 2.583 179.422 176.870 -0.052 0.000 1.073 96 L CA 1.491 56.312 54.840 -0.031 0.000 0.748 96 L CB -0.576 41.492 42.059 0.015 0.000 0.891 96 L HN 0.398 nan 8.230 nan 0.000 0.431 97 L N -1.144 120.009 121.223 -0.117 0.000 2.017 97 L HA -0.203 4.131 4.340 -0.010 0.000 0.208 97 L C 2.630 179.459 176.870 -0.068 0.000 1.073 97 L CA 1.549 56.325 54.840 -0.108 0.000 0.745 97 L CB -1.010 40.934 42.059 -0.192 0.000 0.894 97 L HN 0.258 nan 8.230 nan 0.000 0.432 98 T N 0.560 115.072 114.554 -0.070 0.000 2.684 98 T HA -0.187 4.157 4.350 -0.010 0.000 0.267 98 T C 1.987 176.679 174.700 -0.014 0.000 1.036 98 T CA 1.441 63.519 62.100 -0.037 0.000 1.148 98 T CB -0.272 68.578 68.868 -0.030 0.000 0.863 98 T HN 0.164 nan 8.240 nan 0.000 0.436 99 L N 0.206 121.422 121.223 -0.012 0.000 2.005 99 L HA 0.006 4.340 4.340 -0.010 0.000 0.207 99 L C 2.444 179.316 176.870 0.003 0.000 1.072 99 L CA 1.203 56.045 54.840 0.003 0.000 0.744 99 L CB -0.505 41.555 42.059 0.002 0.000 0.895 99 L HN 0.229 nan 8.230 nan 0.000 0.433 100 L N -0.695 120.525 121.223 -0.005 0.000 2.291 100 L HA -0.126 4.208 4.340 -0.010 0.000 0.214 100 L C 1.473 178.342 176.870 -0.001 0.000 1.120 100 L CA 0.497 55.336 54.840 -0.002 0.000 0.799 100 L CB -0.409 41.649 42.059 -0.001 0.000 0.925 100 L HN 0.252 nan 8.230 nan 0.000 0.446 101 D N -0.416 119.980 120.400 -0.006 0.000 2.349 101 D HA -0.001 4.633 4.640 -0.010 0.000 0.215 101 D C 1.109 177.409 176.300 -0.001 0.000 1.016 101 D CA 0.241 54.237 54.000 -0.006 0.000 0.870 101 D CB 0.175 40.966 40.800 -0.014 0.000 0.917 101 D HN 0.250 nan 8.370 nan 0.000 0.524 102 S N 0.444 116.146 115.700 0.004 0.000 2.576 102 S HA 0.180 4.644 4.470 -0.010 0.000 0.276 102 S C -1.783 172.822 174.600 0.007 0.000 1.339 102 S CA -1.056 57.148 58.200 0.007 0.000 1.039 102 S CB 1.958 65.169 63.200 0.018 0.000 0.902 102 S HN -0.224 nan 8.310 nan 0.000 0.516 103 P HA -0.120 nan 4.420 nan 0.000 0.216 103 P C 1.436 178.750 177.300 0.022 0.000 1.150 103 P CA 0.797 63.897 63.100 -0.001 0.000 0.843 103 P CB -0.017 31.667 31.700 -0.027 0.000 0.787 104 I N -0.977 119.613 120.570 0.034 0.000 2.286 104 I HA -0.274 3.890 4.170 -0.010 0.000 0.248 104 I C 2.016 178.181 176.117 0.079 0.000 1.115 104 I CA 1.589 62.938 61.300 0.081 0.000 1.392 104 I CB -0.193 37.868 38.000 0.103 0.000 1.065 104 I HN -0.121 nan 8.210 nan 0.000 0.418 105 N N 1.191 119.922 118.700 0.051 0.000 2.142 105 N HA -0.196 4.538 4.740 -0.010 0.000 0.186 105 N C 1.749 177.276 175.510 0.028 0.000 1.023 105 N CA 1.602 54.675 53.050 0.038 0.000 0.852 105 N CB -0.079 38.421 38.487 0.022 0.000 0.998 105 N HN 0.267 nan 8.380 nan 0.000 0.424 106 K N -0.330 120.084 120.400 0.022 0.000 2.209 106 K HA 0.009 4.323 4.320 -0.010 0.000 0.204 106 K C 1.641 178.253 176.600 0.019 0.000 1.048 106 K CA 1.109 57.405 56.287 0.015 0.000 0.940 106 K CB -0.091 32.414 32.500 0.010 0.000 0.729 106 K HN 0.232 nan 8.250 nan 0.000 0.451 107 A N 0.546 123.384 122.820 0.031 0.000 2.206 107 A HA 0.145 4.459 4.320 -0.010 0.000 0.211 107 A C 1.408 179.011 177.584 0.031 0.000 1.158 107 A CA 0.879 52.936 52.037 0.034 0.000 0.761 107 A CB -0.308 18.724 19.000 0.054 0.000 0.801 107 A HN 0.410 nan 8.150 nan 0.000 0.473 108 G N -0.767 108.053 108.800 0.033 0.000 2.137 108 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.237 108 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.237 108 G C 0.444 175.365 174.900 0.035 0.000 1.002 108 G CA 0.463 45.577 45.100 0.024 0.000 0.702 108 G HN 0.404 nan 8.290 nan 0.000 0.515 109 K N -0.873 119.573 120.400 0.077 0.000 2.514 109 K HA 0.412 4.726 4.320 -0.010 0.000 0.207 109 K C 0.008 176.716 176.600 0.181 0.000 1.035 109 K CA -0.262 56.097 56.287 0.119 0.000 1.113 109 K CB 0.972 33.580 32.500 0.180 0.000 0.846 109 K HN 0.409 nan 8.250 nan 0.000 0.491 110 L N 0.536 121.828 121.223 0.115 0.000 2.381 110 L HA 0.368 4.702 4.340 -0.010 0.000 0.268 110 L C -1.347 175.551 176.870 0.046 0.000 0.997 110 L CA -0.301 54.601 54.840 0.104 0.000 0.818 110 L CB 2.064 44.173 42.059 0.084 0.000 1.310 110 L HN -0.035 nan 8.230 nan 0.000 0.416 111 Q N 2.659 122.482 119.800 0.038 0.000 2.394 111 Q HA 0.766 5.100 4.340 -0.010 0.000 0.273 111 Q C -1.713 174.254 176.000 -0.055 0.000 1.089 111 Q CA -0.964 54.814 55.803 -0.041 0.000 0.812 111 Q CB 3.006 31.723 28.738 -0.036 0.000 1.353 111 Q HN 0.531 nan 8.270 nan 0.000 0.438 112 V N 2.020 121.835 119.914 -0.166 0.000 2.656 112 V HA 0.528 4.642 4.120 -0.010 0.000 0.307 112 V C -1.339 174.598 176.094 -0.262 0.000 1.051 112 V CA -0.723 61.510 62.300 -0.112 0.000 0.893 112 V CB 1.308 33.092 31.823 -0.066 0.000 0.999 112 V HN 0.662 nan 8.190 nan 0.000 0.426 113 Y N 3.290 123.557 120.300 -0.056 0.000 2.570 113 Y HA 0.743 5.287 4.550 -0.010 0.000 0.345 113 Y C -0.133 175.750 175.900 -0.030 0.000 1.014 113 Y CA -0.896 57.176 58.100 -0.048 0.000 1.063 113 Y CB 2.169 40.592 38.460 -0.061 0.000 1.272 113 Y HN 0.422 nan 8.280 nan 0.000 0.477 114 I N 1.685 122.351 120.570 0.160 0.000 2.465 114 I HA 0.336 4.500 4.170 -0.010 0.000 0.291 114 I C -0.924 175.258 176.117 0.109 0.000 1.014 114 I CA -0.728 60.635 61.300 0.105 0.000 1.093 114 I CB 2.028 40.077 38.000 0.082 0.000 1.267 114 I HN 0.444 nan 8.210 nan 0.000 0.431 115 Q N 4.973 124.831 119.800 0.096 0.000 2.327 115 Q HA 0.364 4.698 4.340 -0.010 0.000 0.270 115 Q C -0.455 175.586 176.000 0.069 0.000 1.022 115 Q CA -0.631 55.231 55.803 0.098 0.000 0.773 115 Q CB 2.001 30.825 28.738 0.143 0.000 1.251 115 Q HN 0.827 nan 8.270 nan 0.000 0.457 116 T N -0.349 114.243 114.554 0.064 0.000 2.766 116 T HA 0.061 4.405 4.350 -0.010 0.000 0.295 116 T C 1.405 176.137 174.700 0.053 0.000 1.024 116 T CA 0.133 62.265 62.100 0.053 0.000 1.018 116 T CB 0.972 69.871 68.868 0.051 0.000 1.002 116 T HN 0.639 nan 8.240 nan 0.000 0.532 117 S N 0.384 116.112 115.700 0.047 0.000 2.500 117 S HA -0.096 4.368 4.470 -0.010 0.000 0.239 117 S C 1.663 176.295 174.600 0.054 0.000 0.989 117 S CA 0.361 58.591 58.200 0.050 0.000 0.951 117 S CB -0.484 62.744 63.200 0.047 0.000 0.759 117 S HN 0.774 nan 8.310 nan 0.000 0.523 118 R N 0.391 120.923 120.500 0.053 0.000 2.334 118 R HA 0.290 4.624 4.340 -0.010 0.000 0.216 118 R C 1.428 177.761 176.300 0.056 0.000 0.905 118 R CA 0.419 56.549 56.100 0.051 0.000 1.064 118 R CB 0.113 30.441 30.300 0.047 0.000 1.046 118 R HN 0.571 nan 8.270 nan 0.000 0.508 119 G N 1.369 110.209 108.800 0.066 0.000 2.157 119 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.239 119 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.239 119 G C 0.162 175.108 174.900 0.075 0.000 0.982 119 G CA -0.440 44.707 45.100 0.079 0.000 0.650 119 G HN 0.195 nan 8.290 nan 0.000 0.527 120 I N 0.864 121.472 120.570 0.063 0.000 2.471 120 I HA 0.406 4.570 4.170 -0.010 0.000 0.286 120 I C 0.412 176.566 176.117 0.062 0.000 1.079 120 I CA -0.591 60.742 61.300 0.055 0.000 1.398 120 I CB 1.067 39.091 38.000 0.040 0.000 1.403 120 I HN 0.106 nan 8.210 nan 0.000 0.530 121 L N 8.748 130.007 121.223 0.060 0.000 2.317 121 L HA 0.626 4.960 4.340 -0.010 0.000 0.281 121 L C -0.689 176.213 176.870 0.054 0.000 1.024 121 L CA -0.137 54.744 54.840 0.068 0.000 0.810 121 L CB 1.253 43.350 42.059 0.063 0.000 1.240 121 L HN 0.392 nan 8.230 nan 0.000 0.427 122 I N 3.725 124.344 120.570 0.082 0.000 2.533 122 I HA 0.356 4.519 4.170 -0.010 0.000 0.290 122 I C -0.668 175.491 176.117 0.071 0.000 1.056 122 I CA -0.562 60.768 61.300 0.051 0.000 1.057 122 I CB 2.145 40.160 38.000 0.025 0.000 1.240 122 I HN 0.596 nan 8.210 nan 0.000 0.423 123 E N 5.892 126.082 120.200 -0.016 0.000 2.174 123 E HA 0.464 4.808 4.350 -0.010 0.000 0.282 123 E C -1.473 174.996 176.600 -0.218 0.000 0.992 123 E CA -0.578 55.693 56.400 -0.214 0.000 0.803 123 E CB 1.396 30.988 29.700 -0.180 0.000 1.090 123 E HN 0.353 nan 8.360 nan 0.000 0.396 124 V N 5.819 125.554 119.914 -0.298 0.000 2.350 124 V HA 0.130 4.244 4.120 -0.010 0.000 0.276 124 V C 0.441 176.426 176.094 -0.181 0.000 1.028 124 V CA -0.962 61.232 62.300 -0.176 0.000 0.860 124 V CB 1.119 32.867 31.823 -0.124 0.000 0.990 124 V HN 0.724 nan 8.190 nan 0.000 0.453 125 N N 6.423 125.052 118.700 -0.117 0.000 2.483 125 N HA 0.106 4.840 4.740 -0.010 0.000 0.264 125 N C -1.706 173.761 175.510 -0.071 0.000 1.197 125 N CA -1.170 51.825 53.050 -0.092 0.000 0.927 125 N CB 1.994 40.444 38.487 -0.061 0.000 1.065 125 N HN 0.277 nan 8.380 nan 0.000 0.461 126 P HA -0.108 nan 4.420 nan 0.000 0.220 126 P C 0.996 178.282 177.300 -0.023 0.000 1.144 126 P CA 1.476 64.552 63.100 -0.040 0.000 0.800 126 P CB 0.075 31.758 31.700 -0.028 0.000 0.772 127 T N -4.828 109.712 114.554 -0.023 0.000 3.129 127 T HA 0.084 4.428 4.350 -0.010 0.000 0.251 127 T C 0.732 175.426 174.700 -0.010 0.000 1.117 127 T CA -0.235 61.857 62.100 -0.013 0.000 1.034 127 T CB -0.881 67.980 68.868 -0.013 0.000 0.968 127 T HN -0.113 nan 8.240 nan 0.000 0.526 128 V N 2.952 122.858 119.914 -0.013 0.000 2.673 128 V HA 0.262 4.376 4.120 -0.010 0.000 0.303 128 V C -0.060 176.040 176.094 0.010 0.000 1.046 128 V CA -0.455 61.843 62.300 -0.004 0.000 1.126 128 V CB 0.130 31.950 31.823 -0.005 0.000 0.934 128 V HN 0.375 nan 8.190 nan 0.000 0.487 129 R N 6.867 127.377 120.500 0.016 0.000 2.230 129 R HA 0.406 4.739 4.340 -0.010 0.000 0.337 129 R C -0.508 175.823 176.300 0.052 0.000 1.063 129 R CA -0.624 55.492 56.100 0.028 0.000 0.935 129 R CB 0.633 30.946 30.300 0.021 0.000 1.121 129 R HN 0.539 nan 8.270 nan 0.000 0.486 130 I N 5.388 126.003 120.570 0.074 0.000 2.533 130 I HA 0.132 4.296 4.170 -0.010 0.000 0.284 130 I C -1.712 174.493 176.117 0.147 0.000 1.109 130 I CA -2.577 58.807 61.300 0.140 0.000 1.412 130 I CB 0.366 38.462 38.000 0.161 0.000 1.396 130 I HN 0.118 nan 8.210 nan 0.000 0.543 131 P HA 0.141 nan 4.420 nan 0.000 0.266 131 P C 0.520 177.957 177.300 0.229 0.000 1.195 131 P CA -0.076 63.111 63.100 0.146 0.000 0.768 131 P CB 0.504 32.268 31.700 0.108 0.000 0.838 132 R N 0.189 120.789 120.500 0.165 0.000 2.276 132 R HA 0.061 4.395 4.340 -0.010 0.000 0.196 132 R C 0.827 177.268 176.300 0.236 0.000 0.961 132 R CA 0.607 56.806 56.100 0.166 0.000 1.024 132 R CB -0.240 30.103 30.300 0.072 0.000 0.940 132 R HN 0.569 nan 8.270 nan 0.000 0.480 133 T N -2.825 111.852 114.554 0.205 0.000 2.867 133 T HA 0.151 4.495 4.350 -0.010 0.000 0.282 133 T C 0.627 175.428 174.700 0.168 0.000 1.000 133 T CA -0.802 61.421 62.100 0.205 0.000 1.042 133 T CB 1.428 70.369 68.868 0.120 0.000 0.973 133 T HN 0.047 nan 8.240 nan 0.000 0.465 134 F N 2.358 122.343 119.950 0.059 0.000 2.171 134 F HA 0.063 4.585 4.527 -0.008 0.000 0.300 134 F C 2.352 178.151 175.800 -0.001 0.000 1.090 134 F CA 1.510 59.461 58.000 -0.081 0.000 1.293 134 F CB -0.150 38.861 39.000 0.018 0.000 1.013 134 F HN 0.731 nan 8.300 nan 0.000 0.486 135 K N 0.287 120.728 120.400 0.068 0.000 2.009 135 K HA -0.213 4.101 4.320 -0.010 0.000 0.210 135 K C 2.285 178.815 176.600 -0.117 0.000 1.049 135 K CA 1.818 58.099 56.287 -0.010 0.000 0.929 135 K CB -0.134 32.399 32.500 0.055 0.000 0.714 135 K HN 0.256 nan 8.250 nan 0.000 0.440 136 R N -0.589 119.869 120.500 -0.070 0.000 2.090 136 R HA -0.107 4.227 4.340 -0.010 0.000 0.228 136 R C 2.305 178.525 176.300 -0.133 0.000 1.110 136 R CA 1.170 57.227 56.100 -0.073 0.000 0.973 136 R CB -0.432 29.861 30.300 -0.012 0.000 0.869 136 R HN 0.235 nan 8.270 nan 0.000 0.440 137 F N 1.745 121.475 119.950 -0.367 0.000 2.095 137 F HA -0.272 4.250 4.527 -0.008 0.000 0.298 137 F C 2.612 178.127 175.800 -0.475 0.000 1.104 137 F CA 1.843 59.559 58.000 -0.473 0.000 1.232 137 F CB -0.597 37.888 39.000 -0.858 0.000 0.987 137 F HN -0.083 nan 8.300 nan 0.000 0.475 138 S N 0.036 115.313 115.700 -0.704 0.000 2.353 138 S HA -0.141 4.323 4.470 -0.010 0.000 0.222 138 S C 2.438 176.790 174.600 -0.414 0.000 1.035 138 S CA 1.674 59.497 58.200 -0.629 0.000 1.025 138 S CB -1.378 61.533 63.200 -0.482 0.000 0.902 138 S HN 0.588 nan 8.310 nan 0.000 0.440 139 G N 1.691 110.320 108.800 -0.285 0.000 2.476 139 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.218 139 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.218 139 G C 1.414 176.177 174.900 -0.229 0.000 1.164 139 G CA 1.217 46.200 45.100 -0.195 0.000 0.768 139 G HN 0.514 nan 8.290 nan 0.000 0.560 140 L N 0.271 121.333 121.223 -0.268 0.000 1.989 140 L HA -0.032 4.301 4.340 -0.010 0.000 0.211 140 L C 2.818 179.497 176.870 -0.318 0.000 1.071 140 L CA 1.805 56.495 54.840 -0.250 0.000 0.749 140 L CB -0.350 41.577 42.059 -0.221 0.000 0.890 140 L HN 0.110 nan 8.230 nan 0.000 0.431 141 M N -1.440 117.859 119.600 -0.502 0.000 2.117 141 M HA -0.158 4.316 4.480 -0.010 0.000 0.262 141 M C 2.304 178.392 176.300 -0.353 0.000 1.065 141 M CA 1.439 56.452 55.300 -0.479 0.000 1.114 141 M CB -1.228 30.948 32.600 -0.707 0.000 1.361 141 M HN 0.172 nan 8.290 nan 0.000 0.408 142 V N 0.297 119.998 119.914 -0.356 0.000 2.332 142 V HA -0.297 3.817 4.120 -0.010 0.000 0.248 142 V C 2.480 178.313 176.094 -0.435 0.000 1.055 142 V CA 2.080 64.133 62.300 -0.411 0.000 1.038 142 V CB -0.878 30.758 31.823 -0.313 0.000 0.651 142 V HN 0.557 nan 8.190 nan 0.000 0.450 143 Q N -0.722 118.919 119.800 -0.265 0.000 2.167 143 Q HA -0.222 4.112 4.340 -0.010 0.000 0.202 143 Q C 2.186 178.106 176.000 -0.133 0.000 0.970 143 Q CA 1.698 57.403 55.803 -0.163 0.000 0.855 143 Q CB -0.133 28.537 28.738 -0.114 0.000 0.911 143 Q HN 0.575 nan 8.270 nan 0.000 0.438 144 L N 0.324 121.451 121.223 -0.160 0.000 2.056 144 L HA -0.121 4.213 4.340 -0.010 0.000 0.207 144 L C 1.885 178.698 176.870 -0.095 0.000 1.078 144 L CA 1.628 56.398 54.840 -0.117 0.000 0.749 144 L CB -0.404 41.578 42.059 -0.129 0.000 0.901 144 L HN 0.292 nan 8.230 nan 0.000 0.433 145 L N -1.310 119.828 121.223 -0.142 0.000 2.201 145 L HA -0.163 4.171 4.340 -0.010 0.000 0.212 145 L C 2.441 179.334 176.870 0.038 0.000 1.105 145 L CA 0.607 55.397 54.840 -0.084 0.000 0.775 145 L CB -0.728 41.245 42.059 -0.143 0.000 0.913 145 L HN 0.381 nan 8.230 nan 0.000 0.440 146 H N -0.278 118.713 119.070 -0.131 0.000 2.399 146 H HA 0.053 4.603 4.556 -0.010 0.000 0.300 146 H C 2.020 177.285 175.328 -0.105 0.000 1.048 146 H CA 0.758 56.717 56.048 -0.148 0.000 1.370 146 H CB 0.207 29.847 29.762 -0.203 0.000 1.428 146 H HN 0.051 nan 8.280 nan 0.000 0.534 147 K N 0.508 120.930 120.400 0.038 0.000 2.314 147 K HA 0.129 4.443 4.320 -0.010 0.000 0.198 147 K C 0.931 177.524 176.600 -0.011 0.000 1.045 147 K CA 0.140 56.426 56.287 -0.001 0.000 0.988 147 K CB 0.600 33.092 32.500 -0.014 0.000 0.783 147 K HN 0.246 nan 8.250 nan 0.000 0.484 148 L N 0.329 121.545 121.223 -0.013 0.000 5.044 148 L HA -0.260 4.074 4.340 -0.010 0.000 0.412 148 L C 0.057 176.914 176.870 -0.023 0.000 0.971 148 L CA 0.859 55.690 54.840 -0.016 0.000 1.411 148 L CB -2.005 40.049 42.059 -0.009 0.000 1.884 148 L HN 0.322 nan 8.230 nan 0.000 0.631 149 S N -1.112 114.571 115.700 -0.028 0.000 2.587 149 S HA 0.833 5.297 4.470 -0.010 0.000 0.269 149 S C -0.994 173.583 174.600 -0.038 0.000 1.154 149 S CA -1.083 57.097 58.200 -0.033 0.000 0.824 149 S CB 2.836 66.021 63.200 -0.025 0.000 1.118 149 S HN 0.077 nan 8.310 nan 0.000 0.462 150 I N 1.965 122.511 120.570 -0.040 0.000 2.498 150 I HA 0.542 4.706 4.170 -0.010 0.000 0.290 150 I C -0.239 175.859 176.117 -0.031 0.000 1.032 150 I CA -0.655 60.622 61.300 -0.040 0.000 1.073 150 I CB 1.968 39.939 38.000 -0.048 0.000 1.251 150 I HN 0.708 nan 8.210 nan 0.000 0.426 151 R N 2.729 123.213 120.500 -0.026 0.000 2.573 151 R HA 0.423 4.757 4.340 -0.010 0.000 0.272 151 R C 0.177 176.465 176.300 -0.019 0.000 1.009 151 R CA -0.788 55.299 56.100 -0.021 0.000 1.059 151 R CB 0.899 31.188 30.300 -0.018 0.000 1.112 151 R HN 0.637 nan 8.270 nan 0.000 0.517 152 S N -0.148 115.542 115.700 -0.017 0.000 2.573 152 S HA -0.016 4.448 4.470 -0.010 0.000 0.277 152 S C 1.526 176.119 174.600 -0.012 0.000 1.346 152 S CA -0.248 57.944 58.200 -0.014 0.000 1.034 152 S CB 0.574 63.766 63.200 -0.012 0.000 0.879 152 S HN 0.458 nan 8.310 nan 0.000 0.528 153 V N 1.865 121.773 119.914 -0.010 0.000 3.141 153 V HA 0.086 4.200 4.120 -0.010 0.000 0.265 153 V C 1.215 177.305 176.094 -0.007 0.000 1.126 153 V CA 1.452 63.746 62.300 -0.009 0.000 1.141 153 V CB -0.821 30.998 31.823 -0.007 0.000 0.743 153 V HN 0.774 nan 8.190 nan 0.000 0.492 154 N N 0.575 119.271 118.700 -0.007 0.000 2.227 154 N HA 0.204 4.938 4.740 -0.010 0.000 0.196 154 N C 0.642 176.148 175.510 -0.007 0.000 1.142 154 N CA 0.914 53.960 53.050 -0.006 0.000 0.887 154 N CB 1.197 39.681 38.487 -0.006 0.000 1.022 154 N HN 0.816 nan 8.380 nan 0.000 0.500 155 S N -1.022 114.674 115.700 -0.008 0.000 2.724 155 S HA 0.345 4.809 4.470 -0.010 0.000 0.278 155 S C -0.271 174.323 174.600 -0.009 0.000 1.190 155 S CA -0.531 57.664 58.200 -0.008 0.000 0.860 155 S CB 1.318 64.514 63.200 -0.007 0.000 1.206 155 S HN -0.239 nan 8.310 nan 0.000 0.507 156 E N 0.837 121.032 120.200 -0.008 0.000 2.479 156 E HA 0.223 4.566 4.350 -0.010 0.000 0.193 156 E C 0.255 176.848 176.600 -0.010 0.000 1.049 156 E CA 0.059 56.453 56.400 -0.009 0.000 0.870 156 E CB -0.206 29.490 29.700 -0.007 0.000 0.944 156 E HN 0.694 nan 8.360 nan 0.000 0.492 157 E N 1.703 121.896 120.200 -0.011 0.000 2.414 157 E HA -0.031 4.313 4.350 -0.010 0.000 0.263 157 E C -0.537 176.052 176.600 -0.017 0.000 1.000 157 E CA 0.131 56.524 56.400 -0.013 0.000 0.914 157 E CB 0.500 30.192 29.700 -0.013 0.000 0.948 157 E HN -0.152 nan 8.360 nan 0.000 0.444 158 K N 5.199 125.588 120.400 -0.020 0.000 2.262 158 K HA 0.177 4.491 4.320 -0.010 0.000 0.282 158 K C 0.626 177.206 176.600 -0.033 0.000 1.066 158 K CA -0.259 56.013 56.287 -0.025 0.000 0.901 158 K CB 0.891 33.376 32.500 -0.025 0.000 1.089 158 K HN 0.569 nan 8.250 nan 0.000 0.476 159 L N 2.805 124.008 121.223 -0.033 0.000 2.375 159 L HA 0.122 4.456 4.340 -0.010 0.000 0.215 159 L C 0.313 177.154 176.870 -0.048 0.000 1.108 159 L CA 0.623 55.440 54.840 -0.038 0.000 0.830 159 L CB -0.035 42.006 42.059 -0.029 0.000 0.959 159 L HN 0.471 nan 8.230 nan 0.000 0.457 160 L N -0.043 121.153 121.223 -0.046 0.000 2.408 160 L HA 0.484 4.817 4.340 -0.010 0.000 0.268 160 L C -0.602 176.239 176.870 -0.048 0.000 0.986 160 L CA -0.388 54.420 54.840 -0.052 0.000 0.820 160 L CB 2.467 44.496 42.059 -0.050 0.000 1.303 160 L HN -0.135 nan 8.230 nan 0.000 0.411 161 K N 2.211 122.582 120.400 -0.048 0.000 2.565 161 K HA 0.482 4.796 4.320 -0.010 0.000 0.251 161 K C -1.548 175.033 176.600 -0.031 0.000 0.956 161 K CA -0.609 55.655 56.287 -0.038 0.000 0.809 161 K CB 2.365 34.842 32.500 -0.038 0.000 1.267 161 K HN 0.309 nan 8.250 nan 0.000 0.438 162 V N 6.325 126.226 119.914 -0.022 0.000 2.521 162 V HA 0.200 4.314 4.120 -0.010 0.000 0.286 162 V C 0.537 176.624 176.094 -0.012 0.000 1.034 162 V CA -0.004 62.290 62.300 -0.010 0.000 1.045 162 V CB 0.014 31.835 31.823 -0.003 0.000 0.974 162 V HN 0.636 nan 8.190 nan 0.000 0.480 163 I N 2.138 122.696 120.570 -0.019 0.000 3.170 163 I HA 0.683 4.847 4.170 -0.010 0.000 0.312 163 I C -0.351 175.781 176.117 0.025 0.000 1.085 163 I CA -1.399 59.881 61.300 -0.034 0.000 0.999 163 I CB 2.074 39.953 38.000 -0.200 0.000 1.233 163 I HN 0.295 nan 8.210 nan 0.000 0.467 164 K N 2.137 122.597 120.400 0.100 0.000 2.143 164 K HA 0.340 4.654 4.320 -0.010 0.000 0.272 164 K C -0.590 176.142 176.600 0.219 0.000 1.001 164 K CA -0.720 55.650 56.287 0.139 0.000 0.915 164 K CB 0.661 33.233 32.500 0.122 0.000 1.047 164 K HN 0.491 nan 8.250 nan 0.000 0.458 165 N N 3.382 122.165 118.700 0.137 0.000 2.381 165 N HA 0.097 4.831 4.740 -0.010 0.000 0.241 165 N C -2.115 173.441 175.510 0.078 0.000 1.279 165 N CA -0.504 52.617 53.050 0.119 0.000 0.896 165 N CB 0.055 38.612 38.487 0.117 0.000 1.118 165 N HN 0.424 nan 8.380 nan 0.000 0.438 166 P HA 0.187 nan 4.420 nan 0.000 0.282 166 P C 1.054 178.278 177.300 -0.126 0.000 1.259 166 P CA -0.542 62.538 63.100 -0.033 0.000 0.826 166 P CB 1.040 32.722 31.700 -0.030 0.000 1.064 167 I N 2.041 122.462 120.570 -0.249 0.000 2.315 167 I HA -0.248 3.916 4.170 -0.010 0.000 0.251 167 I C 1.906 177.866 176.117 -0.262 0.000 1.125 167 I CA 2.556 63.722 61.300 -0.223 0.000 1.392 167 I CB -1.011 36.820 38.000 -0.282 0.000 1.065 167 I HN 0.501 nan 8.210 nan 0.000 0.424 168 T N -2.789 111.561 114.554 -0.341 0.000 2.929 168 T HA -0.155 4.189 4.350 -0.010 0.000 0.271 168 T C 1.623 176.198 174.700 -0.210 0.000 1.085 168 T CA 1.327 63.295 62.100 -0.220 0.000 1.125 168 T CB -0.682 68.092 68.868 -0.156 0.000 0.874 168 T HN 0.308 nan 8.240 nan 0.000 0.494 169 D N 0.926 121.131 120.400 -0.326 0.000 2.263 169 D HA -0.071 4.563 4.640 -0.010 0.000 0.208 169 D C 1.762 177.762 176.300 -0.499 0.000 0.971 169 D CA 0.954 54.684 54.000 -0.449 0.000 0.867 169 D CB -0.168 40.252 40.800 -0.634 0.000 0.929 169 D HN 0.639 nan 8.370 nan 0.000 0.492 170 H N -1.164 117.843 119.070 -0.104 0.000 2.885 170 H HA 0.227 4.777 4.556 -0.010 0.000 0.260 170 H C 0.946 176.246 175.328 -0.046 0.000 0.985 170 H CA -0.136 55.873 56.048 -0.066 0.000 1.210 170 H CB 1.008 30.710 29.762 -0.101 0.000 1.466 170 H HN 0.085 nan 8.280 nan 0.000 0.493 171 L N 2.372 123.582 121.223 -0.023 0.000 2.472 171 L HA 0.178 4.512 4.340 -0.010 0.000 0.260 171 L C -1.863 175.026 176.870 0.032 0.000 1.209 171 L CA -1.813 53.029 54.840 0.004 0.000 0.817 171 L CB -0.032 42.004 42.059 -0.038 0.000 1.106 171 L HN -0.123 nan 8.230 nan 0.000 0.479 172 P HA 0.003 nan 4.420 nan 0.000 0.267 172 P C 0.459 177.778 177.300 0.031 0.000 1.200 172 P CA 0.059 63.186 63.100 0.045 0.000 0.772 172 P CB 0.469 32.202 31.700 0.055 0.000 0.855 173 T N 0.889 115.456 114.554 0.022 0.000 2.720 173 T HA -0.184 4.160 4.350 -0.010 0.000 0.268 173 T C 0.806 175.521 174.700 0.024 0.000 1.037 173 T CA 1.405 63.514 62.100 0.016 0.000 1.144 173 T CB -0.221 68.654 68.868 0.011 0.000 0.864 173 T HN 0.365 nan 8.240 nan 0.000 0.444 174 K N 0.775 121.194 120.400 0.031 0.000 2.292 174 K HA 0.461 4.775 4.320 -0.010 0.000 0.270 174 K C -1.696 174.939 176.600 0.058 0.000 1.062 174 K CA -0.443 55.868 56.287 0.040 0.000 0.916 174 K CB 0.585 33.105 32.500 0.034 0.000 1.166 174 K HN 0.194 nan 8.250 nan 0.000 0.458 175 C N 5.076 124.417 119.300 0.069 0.000 2.705 175 C HA 0.396 4.850 4.460 -0.010 0.000 0.369 175 C C -0.906 174.150 174.990 0.111 0.000 1.069 175 C CA -0.944 58.129 59.018 0.092 0.000 1.260 175 C CB 0.828 28.615 27.740 0.078 0.000 1.764 175 C HN 1.047 nan 8.230 nan 0.000 0.469 176 R N 3.896 124.479 120.500 0.138 0.000 2.491 176 R HA 0.482 4.816 4.340 -0.010 0.000 0.283 176 R C -0.574 175.839 176.300 0.188 0.000 1.072 176 R CA 0.836 57.037 56.100 0.168 0.000 1.048 176 R CB 0.364 30.789 30.300 0.209 0.000 0.983 176 R HN 0.727 nan 8.270 nan 0.000 0.450 177 K N 3.696 124.218 120.400 0.204 0.000 2.426 177 K HA 0.452 4.766 4.320 -0.010 0.000 0.254 177 K C -1.416 175.337 176.600 0.255 0.000 0.936 177 K CA -0.976 55.466 56.287 0.259 0.000 0.801 177 K CB 2.058 34.747 32.500 0.316 0.000 1.139 177 K HN 0.475 nan 8.250 nan 0.000 0.424 178 V N -1.048 119.022 119.914 0.261 0.000 2.925 178 V HA 0.571 4.685 4.120 -0.010 0.000 0.311 178 V C -0.575 175.665 176.094 0.242 0.000 1.104 178 V CA -0.674 61.731 62.300 0.175 0.000 0.954 178 V CB 2.000 33.852 31.823 0.048 0.000 1.022 178 V HN 0.622 nan 8.190 nan 0.000 0.427 179 T N 5.216 119.855 114.554 0.142 0.000 2.799 179 T HA 0.597 4.941 4.350 -0.010 0.000 0.286 179 T C -0.098 174.651 174.700 0.081 0.000 0.973 179 T CA -0.286 61.906 62.100 0.154 0.000 1.035 179 T CB 0.896 69.752 68.868 -0.019 0.000 0.932 179 T HN 0.648 nan 8.240 nan 0.000 0.469 180 L N 3.166 124.464 121.223 0.125 0.000 2.319 180 L HA 0.560 4.894 4.340 -0.010 0.000 0.280 180 L C 0.544 177.488 176.870 0.124 0.000 1.099 180 L CA -0.247 54.649 54.840 0.094 0.000 0.828 180 L CB 0.978 43.093 42.059 0.093 0.000 1.150 180 L HN 0.578 nan 8.230 nan 0.000 0.442 181 S N 1.845 117.595 115.700 0.084 0.000 2.566 181 S HA 0.233 4.697 4.470 -0.010 0.000 0.273 181 S C 0.316 174.981 174.600 0.108 0.000 1.157 181 S CA -0.672 57.587 58.200 0.100 0.000 0.938 181 S CB 0.913 64.129 63.200 0.026 0.000 1.087 181 S HN 0.523 nan 8.310 nan 0.000 0.474 182 F N 3.808 123.774 119.950 0.026 0.000 2.154 182 F HA -0.057 4.465 4.527 -0.008 0.000 0.301 182 F C 1.372 177.169 175.800 -0.005 0.000 1.087 182 F CA 1.989 59.998 58.000 0.015 0.000 1.274 182 F CB 0.097 39.112 39.000 0.025 0.000 1.009 182 F HN 0.677 nan 8.300 nan 0.000 0.485 183 D N 0.928 121.315 120.400 -0.021 0.000 2.323 183 D HA 0.197 4.831 4.640 -0.010 0.000 0.239 183 D C 0.511 176.731 176.300 -0.134 0.000 1.129 183 D CA 0.629 54.560 54.000 -0.116 0.000 0.865 183 D CB -0.166 40.645 40.800 0.019 0.000 0.913 183 D HN 0.297 nan 8.370 nan 0.000 0.517 184 A N 1.138 123.872 122.820 -0.143 0.000 2.387 184 A HA 0.639 4.953 4.320 -0.010 0.000 0.303 184 A C -2.565 174.943 177.584 -0.127 0.000 1.145 184 A CA -1.509 50.464 52.037 -0.107 0.000 0.801 184 A CB 0.880 19.841 19.000 -0.065 0.000 1.342 184 A HN -0.174 nan 8.150 nan 0.000 0.440 185 P HA 0.279 nan 4.420 nan 0.000 0.268 185 P C -0.662 176.596 177.300 -0.070 0.000 1.204 185 P CA -0.026 63.027 63.100 -0.079 0.000 0.768 185 P CB 0.521 32.196 31.700 -0.042 0.000 0.842 186 V N 4.802 124.669 119.914 -0.078 0.000 2.583 186 V HA 0.256 4.369 4.120 -0.010 0.000 0.287 186 V C 0.744 176.821 176.094 -0.030 0.000 1.051 186 V CA -0.046 62.218 62.300 -0.060 0.000 1.010 186 V CB 0.257 32.035 31.823 -0.076 0.000 0.988 186 V HN 0.416 nan 8.190 nan 0.000 0.478 187 I N 2.119 122.676 120.570 -0.021 0.000 2.957 187 I HA 0.697 4.861 4.170 -0.010 0.000 0.310 187 I C -0.131 175.979 176.117 -0.013 0.000 1.063 187 I CA -1.179 60.122 61.300 0.002 0.000 1.033 187 I CB 1.844 39.851 38.000 0.011 0.000 1.230 187 I HN 0.346 nan 8.210 nan 0.000 0.447 188 R N 2.308 122.807 120.500 -0.001 0.000 2.254 188 R HA 0.388 4.722 4.340 -0.010 0.000 0.318 188 R C 0.722 176.991 176.300 -0.053 0.000 1.031 188 R CA -0.524 55.557 56.100 -0.032 0.000 0.905 188 R CB 1.839 32.126 30.300 -0.023 0.000 1.050 188 R HN 0.669 nan 8.270 nan 0.000 0.456 189 V N 3.380 123.204 119.914 -0.150 0.000 2.295 189 V HA -0.291 3.823 4.120 -0.010 0.000 0.246 189 V C 1.929 177.889 176.094 -0.224 0.000 1.049 189 V CA 1.686 63.803 62.300 -0.306 0.000 1.024 189 V CB -0.373 31.103 31.823 -0.578 0.000 0.648 189 V HN 0.727 nan 8.190 nan 0.000 0.447 190 Q N 0.187 119.884 119.800 -0.170 0.000 2.062 190 Q HA -0.290 4.044 4.340 -0.010 0.000 0.209 190 Q C 2.043 178.007 176.000 -0.060 0.000 0.996 190 Q CA 2.485 58.213 55.803 -0.124 0.000 0.859 190 Q CB -0.548 28.147 28.738 -0.072 0.000 0.920 190 Q HN 0.744 nan 8.270 nan 0.000 0.415 191 D N -1.254 119.136 120.400 -0.018 0.000 2.117 191 D HA -0.197 4.437 4.640 -0.010 0.000 0.197 191 D C 1.577 177.900 176.300 0.038 0.000 0.987 191 D CA 0.862 54.870 54.000 0.012 0.000 0.829 191 D CB -0.139 40.675 40.800 0.023 0.000 0.961 191 D HN 0.327 nan 8.370 nan 0.000 0.460 192 Y N 0.389 120.657 120.300 -0.053 0.000 2.181 192 Y HA -0.143 4.401 4.550 -0.010 0.000 0.288 192 Y C 2.034 177.936 175.900 0.003 0.000 1.146 192 Y CA 1.323 59.417 58.100 -0.011 0.000 1.164 192 Y CB -0.021 38.442 38.460 0.005 0.000 0.982 192 Y HN 0.054 nan 8.280 nan 0.000 0.515 193 I N 0.203 120.830 120.570 0.096 0.000 2.353 193 I HA -0.234 3.930 4.170 -0.010 0.000 0.248 193 I C 1.984 178.140 176.117 0.065 0.000 1.119 193 I CA 1.504 62.828 61.300 0.040 0.000 1.417 193 I CB -1.137 36.737 38.000 -0.211 0.000 1.078 193 I HN 0.363 nan 8.210 nan 0.000 0.421 194 E N 0.787 121.005 120.200 0.029 0.000 2.265 194 E HA -0.172 4.171 4.350 -0.010 0.000 0.196 194 E C 1.758 178.382 176.600 0.041 0.000 0.996 194 E CA 0.606 57.045 56.400 0.065 0.000 0.832 194 E CB 0.088 29.812 29.700 0.039 0.000 0.756 194 E HN 0.372 nan 8.360 nan 0.000 0.491 195 K N 0.387 120.775 120.400 -0.018 0.000 2.432 195 K HA 0.040 4.354 4.320 -0.010 0.000 0.196 195 K C 0.854 177.429 176.600 -0.042 0.000 1.038 195 K CA 0.238 56.490 56.287 -0.059 0.000 0.986 195 K CB -0.044 32.366 32.500 -0.151 0.000 0.782 195 K HN 0.169 nan 8.250 nan 0.000 0.485 196 L N 2.153 123.381 121.223 0.008 0.000 2.483 196 L HA -0.025 4.309 4.340 -0.010 0.000 0.275 196 L C 0.532 177.441 176.870 0.064 0.000 1.220 196 L CA -0.045 54.829 54.840 0.057 0.000 0.833 196 L CB 0.152 42.309 42.059 0.164 0.000 1.102 196 L HN 0.001 nan 8.230 nan 0.000 0.490 197 D N 0.776 121.206 120.400 0.051 0.000 2.357 197 D HA -0.027 4.607 4.640 -0.010 0.000 0.242 197 D C 0.650 176.974 176.300 0.041 0.000 1.153 197 D CA -0.250 53.772 54.000 0.038 0.000 0.918 197 D CB 0.718 41.534 40.800 0.027 0.000 1.181 197 D HN 0.440 nan 8.370 nan 0.000 0.435 198 D N -0.022 120.389 120.400 0.019 0.000 2.221 198 D HA -0.149 4.485 4.640 -0.010 0.000 0.204 198 D C 0.839 177.126 176.300 -0.023 0.000 0.982 198 D CA 1.104 55.101 54.000 -0.005 0.000 0.857 198 D CB 0.030 40.822 40.800 -0.013 0.000 0.934 198 D HN 0.465 nan 8.370 nan 0.000 0.475 199 D N -0.741 119.657 120.400 -0.005 0.000 2.479 199 D HA 0.011 4.645 4.640 -0.010 0.000 0.218 199 D C 0.026 176.334 176.300 0.014 0.000 1.177 199 D CA -0.237 53.757 54.000 -0.009 0.000 0.830 199 D CB -0.478 40.319 40.800 -0.005 0.000 1.014 199 D HN 0.121 nan 8.370 nan 0.000 0.503 200 E N 0.623 120.847 120.200 0.040 0.000 2.134 200 E HA 0.365 4.708 4.350 -0.010 0.000 0.278 200 E C -0.610 176.063 176.600 0.122 0.000 0.959 200 E CA -0.426 56.018 56.400 0.074 0.000 0.783 200 E CB 1.024 30.771 29.700 0.078 0.000 1.095 200 E HN -0.106 nan 8.360 nan 0.000 0.399 201 S N 3.036 118.810 115.700 0.123 0.000 2.655 201 S HA 0.432 4.896 4.470 -0.010 0.000 0.265 201 S C -0.445 174.286 174.600 0.219 0.000 1.240 201 S CA -0.586 57.722 58.200 0.180 0.000 0.986 201 S CB 0.750 64.030 63.200 0.134 0.000 0.985 201 S HN 0.556 nan 8.310 nan 0.000 0.562 202 I N 0.876 121.603 120.570 0.261 0.000 2.478 202 I HA 0.452 4.616 4.170 -0.010 0.000 0.287 202 I C -1.128 175.067 176.117 0.131 0.000 1.042 202 I CA -0.658 60.784 61.300 0.236 0.000 1.067 202 I CB 0.987 39.190 38.000 0.338 0.000 1.233 202 I HN 0.674 nan 8.210 nan 0.000 0.431 203 C N 7.781 127.117 119.300 0.059 0.000 2.322 203 C HA 0.872 5.326 4.460 -0.010 0.000 0.324 203 C C -0.734 174.149 174.990 -0.179 0.000 1.284 203 C CA -0.264 58.702 59.018 -0.086 0.000 1.606 203 C CB 0.428 28.100 27.740 -0.114 0.000 2.251 203 C HN 0.593 nan 8.230 nan 0.000 0.502 204 V N 6.327 126.035 119.914 -0.343 0.000 2.495 204 V HA 0.521 4.635 4.120 -0.010 0.000 0.298 204 V C -0.616 175.282 176.094 -0.326 0.000 1.031 204 V CA -0.286 61.806 62.300 -0.348 0.000 0.871 204 V CB 1.454 32.881 31.823 -0.661 0.000 0.988 204 V HN 0.768 nan 8.190 nan 0.000 0.432 205 F N 3.344 123.297 119.950 0.005 0.000 2.415 205 F HA 0.668 5.189 4.527 -0.011 0.000 0.348 205 F C 0.061 175.960 175.800 0.165 0.000 1.119 205 F CA -0.687 57.389 58.000 0.126 0.000 1.069 205 F CB 1.868 41.043 39.000 0.292 0.000 1.124 205 F HN 0.167 nan 8.300 nan 0.000 0.472 206 V N 2.312 122.335 119.914 0.181 0.000 2.540 206 V HA 0.551 4.665 4.120 -0.010 0.000 0.302 206 V C 0.260 176.262 176.094 -0.153 0.000 1.035 206 V CA -1.108 61.249 62.300 0.094 0.000 0.873 206 V CB 1.786 33.625 31.823 0.026 0.000 0.992 206 V HN 0.890 nan 8.190 nan 0.000 0.428 207 G N 3.045 111.755 108.800 -0.149 0.000 2.396 207 G HA2 0.446 4.400 3.960 -0.010 0.000 0.292 207 G HA3 0.446 4.400 3.960 -0.010 0.000 0.292 207 G C 0.470 175.278 174.900 -0.153 0.000 1.106 207 G CA 0.207 45.055 45.100 -0.419 0.000 1.055 207 G HN 1.133 nan 8.290 nan 0.000 0.424 208 A N 4.594 127.313 122.820 -0.169 0.000 3.118 208 A HA 0.571 4.885 4.320 -0.010 0.000 0.256 208 A C 0.611 178.179 177.584 -0.027 0.000 1.667 208 A CA -0.274 51.727 52.037 -0.059 0.000 1.338 208 A CB -0.807 18.173 19.000 -0.034 0.000 1.127 208 A HN 0.935 nan 8.150 nan 0.000 0.634 209 M N -2.463 117.130 119.600 -0.013 0.000 2.644 209 M HA 0.705 5.179 4.480 -0.010 0.000 0.273 209 M C 0.282 176.595 176.300 0.022 0.000 1.253 209 M CA -0.311 54.995 55.300 0.011 0.000 0.852 209 M CB 1.531 34.140 32.600 0.016 0.000 1.708 209 M HN 0.107 nan 8.290 nan 0.000 0.471 210 A N 1.137 123.970 122.820 0.023 0.000 1.898 210 A HA 0.128 4.442 4.320 -0.010 0.000 0.216 210 A C 0.974 178.571 177.584 0.021 0.000 1.181 210 A CA 1.772 53.818 52.037 0.016 0.000 0.620 210 A CB -0.059 18.948 19.000 0.011 0.000 0.819 210 A HN 0.914 nan 8.150 nan 0.000 0.442 211 R N -4.514 116.008 120.500 0.036 0.000 2.752 211 R HA 0.552 4.886 4.340 -0.010 0.000 0.277 211 R C -0.192 176.148 176.300 0.067 0.000 1.024 211 R CA -0.404 55.721 56.100 0.042 0.000 0.866 211 R CB 0.007 30.320 30.300 0.022 0.000 1.278 211 R HN 1.433 nan 8.270 nan 0.000 0.473 212 G N 0.576 109.418 108.800 0.070 0.000 2.355 212 G HA2 0.038 3.992 3.960 -0.010 0.000 0.619 212 G HA3 0.038 3.992 3.960 -0.010 0.000 0.619 212 G C -1.659 173.297 174.900 0.094 0.000 1.337 212 G CA -0.996 44.153 45.100 0.082 0.000 0.993 212 G HN 0.577 nan 8.290 nan 0.000 0.599 213 K N 0.226 120.668 120.400 0.070 0.000 2.326 213 K HA 0.275 4.588 4.320 -0.010 0.000 0.275 213 K C -0.485 176.116 176.600 0.002 0.000 1.018 213 K CA -0.328 55.974 56.287 0.025 0.000 0.962 213 K CB 0.817 33.312 32.500 -0.010 0.000 0.953 213 K HN 0.367 nan 8.250 nan 0.000 0.475 214 D N 2.515 122.850 120.400 -0.108 0.000 2.870 214 D HA -0.029 4.604 4.640 -0.010 0.000 0.241 214 D C 0.371 176.171 176.300 -0.833 0.000 1.234 214 D CA 0.242 53.989 54.000 -0.421 0.000 0.844 214 D CB -0.166 40.515 40.800 -0.198 0.000 1.051 214 D HN 0.472 nan 8.370 nan 0.000 0.469 215 N N -0.014 118.334 118.700 -0.586 0.000 2.235 215 N HA -0.072 4.661 4.740 -0.010 0.000 0.209 215 N C 1.038 176.308 175.510 -0.400 0.000 1.122 215 N CA -0.379 52.407 53.050 -0.438 0.000 0.845 215 N CB -0.717 37.642 38.487 -0.212 0.000 1.004 215 N HN 0.116 nan 8.380 nan 0.000 0.499 216 F N -1.151 118.755 119.950 -0.073 0.000 2.641 216 F HA 0.420 4.941 4.527 -0.010 0.000 0.298 216 F C 1.236 176.932 175.800 -0.174 0.000 1.146 216 F CA -0.162 57.791 58.000 -0.077 0.000 1.464 216 F CB -0.517 38.484 39.000 0.002 0.000 1.101 216 F HN 0.180 nan 8.300 nan 0.000 0.585 217 A N -0.706 121.976 122.820 -0.229 0.000 2.624 217 A HA 0.268 4.582 4.320 -0.010 0.000 0.287 217 A C 1.060 178.328 177.584 -0.526 0.000 1.087 217 A CA -0.188 51.579 52.037 -0.450 0.000 0.964 217 A CB -0.520 18.025 19.000 -0.758 0.000 1.231 217 A HN 0.105 nan 8.150 nan 0.000 0.551 218 D N 1.470 121.622 120.400 -0.414 0.000 2.221 218 D HA -0.178 4.456 4.640 -0.010 0.000 0.204 218 D C 1.940 178.054 176.300 -0.310 0.000 0.982 218 D CA 1.558 55.370 54.000 -0.313 0.000 0.857 218 D CB 0.130 40.784 40.800 -0.243 0.000 0.934 218 D HN 0.761 nan 8.370 nan 0.000 0.475 219 E N -0.384 119.533 120.200 -0.472 0.000 2.427 219 E HA -0.156 4.188 4.350 -0.010 0.000 0.196 219 E C 1.149 177.581 176.600 -0.280 0.000 1.028 219 E CA 0.703 56.853 56.400 -0.417 0.000 0.864 219 E CB -0.402 29.001 29.700 -0.496 0.000 0.813 219 E HN 0.527 nan 8.360 nan 0.000 0.514 220 Y N 0.953 121.157 120.300 -0.161 0.000 2.581 220 Y HA 0.141 4.684 4.550 -0.011 0.000 0.271 220 Y C 1.508 177.362 175.900 -0.077 0.000 1.100 220 Y CA -0.325 57.700 58.100 -0.126 0.000 1.281 220 Y CB 0.845 39.182 38.460 -0.205 0.000 1.237 220 Y HN -0.125 nan 8.280 nan 0.000 0.514 221 V N -1.328 118.586 119.914 -0.000 0.000 2.785 221 V HA 0.218 4.332 4.120 -0.010 0.000 0.300 221 V C 0.266 176.392 176.094 0.052 0.000 1.062 221 V CA -0.662 61.668 62.300 0.051 0.000 1.029 221 V CB 1.429 33.249 31.823 -0.004 0.000 1.024 221 V HN 0.135 nan 8.190 nan 0.000 0.477 222 D N 1.066 121.523 120.400 0.094 0.000 2.289 222 D HA 0.132 4.766 4.640 -0.010 0.000 0.207 222 D C 0.599 176.940 176.300 0.069 0.000 0.966 222 D CA 1.180 55.229 54.000 0.082 0.000 0.868 222 D CB 0.749 41.616 40.800 0.112 0.000 0.943 222 D HN 0.897 nan 8.370 nan 0.000 0.514 223 E N -0.319 119.924 120.200 0.071 0.000 2.388 223 E HA 0.207 4.551 4.350 -0.010 0.000 0.281 223 E C -1.552 175.067 176.600 0.031 0.000 1.046 223 E CA -0.658 55.778 56.400 0.060 0.000 0.825 223 E CB 1.531 31.302 29.700 0.120 0.000 1.243 223 E HN -0.280 nan 8.360 nan 0.000 0.438 224 K N 1.555 121.955 120.400 -0.000 0.000 2.207 224 K HA 0.613 4.927 4.320 -0.010 0.000 0.255 224 K C -0.819 175.766 176.600 -0.026 0.000 0.941 224 K CA -0.867 55.407 56.287 -0.022 0.000 0.825 224 K CB 2.168 34.636 32.500 -0.053 0.000 1.119 224 K HN 0.371 nan 8.250 nan 0.000 0.430 225 V N -1.734 118.158 119.914 -0.036 0.000 3.007 225 V HA 0.804 4.918 4.120 -0.010 0.000 0.311 225 V C -0.198 175.880 176.094 -0.027 0.000 1.120 225 V CA -0.885 61.385 62.300 -0.051 0.000 0.980 225 V CB 1.745 33.496 31.823 -0.119 0.000 1.033 225 V HN 0.805 nan 8.190 nan 0.000 0.429 226 G N 0.980 109.758 108.800 -0.036 0.000 2.434 226 G HA2 0.607 4.561 3.960 -0.010 0.000 0.330 226 G HA3 0.607 4.561 3.960 -0.010 0.000 0.330 226 G C -0.047 174.858 174.900 0.008 0.000 1.155 226 G CA -0.799 44.292 45.100 -0.015 0.000 0.917 226 G HN 0.928 nan 8.290 nan 0.000 0.493 227 L N 0.040 121.294 121.223 0.051 0.000 2.664 227 L HA 0.328 4.662 4.340 -0.010 0.000 0.233 227 L C 0.958 177.859 176.870 0.051 0.000 1.113 227 L CA 0.225 55.099 54.840 0.057 0.000 0.896 227 L CB 0.642 42.762 42.059 0.101 0.000 1.163 227 L HN 0.517 nan 8.230 nan 0.000 0.497 228 S N -1.251 114.484 115.700 0.059 0.000 2.567 228 S HA 0.285 4.749 4.470 -0.010 0.000 0.270 228 S C -0.194 174.413 174.600 0.011 0.000 1.152 228 S CA -0.662 57.580 58.200 0.070 0.000 0.835 228 S CB 1.157 64.464 63.200 0.178 0.000 1.115 228 S HN 0.049 nan 8.310 nan 0.000 0.459 229 N N 0.801 119.421 118.700 -0.134 0.000 2.521 229 N HA 0.113 4.847 4.740 -0.010 0.000 0.188 229 N C -0.741 174.654 175.510 -0.192 0.000 1.146 229 N CA 0.686 53.569 53.050 -0.279 0.000 0.893 229 N CB -0.092 38.121 38.487 -0.457 0.000 0.975 229 N HN 0.535 nan 8.380 nan 0.000 0.451 230 Y N 0.423 120.873 120.300 0.249 0.000 2.446 230 Y HA 0.418 4.964 4.550 -0.007 0.000 0.338 230 Y C -2.047 173.982 175.900 0.216 0.000 1.055 230 Y CA -2.655 55.578 58.100 0.221 0.000 1.101 230 Y CB 0.870 39.383 38.460 0.089 0.000 1.221 230 Y HN -0.152 nan 8.280 nan 0.000 0.460 231 P HA 0.152 nan 4.420 nan 0.000 0.271 231 P C -0.948 176.374 177.300 0.037 0.000 1.216 231 P CA 0.180 63.198 63.100 -0.136 0.000 0.771 231 P CB 0.566 32.028 31.700 -0.396 0.000 0.864 232 L N 1.223 122.486 121.223 0.066 0.000 2.333 232 L HA 0.493 4.827 4.340 -0.010 0.000 0.269 232 L C 0.771 177.664 176.870 0.038 0.000 1.010 232 L CA -0.993 53.887 54.840 0.067 0.000 0.818 232 L CB 1.820 43.941 42.059 0.103 0.000 1.306 232 L HN 0.352 nan 8.230 nan 0.000 0.430 233 S N 0.454 116.169 115.700 0.024 0.000 2.593 233 S HA 0.276 4.740 4.470 -0.010 0.000 0.269 233 S C 1.099 175.718 174.600 0.031 0.000 1.334 233 S CA -0.037 58.173 58.200 0.016 0.000 1.015 233 S CB 1.510 64.710 63.200 0.001 0.000 0.912 233 S HN 0.735 nan 8.310 nan 0.000 0.541 234 A N 1.773 124.608 122.820 0.025 0.000 1.940 234 A HA -0.068 4.245 4.320 -0.010 0.000 0.219 234 A C 2.470 180.067 177.584 0.021 0.000 1.176 234 A CA 2.068 54.121 52.037 0.028 0.000 0.631 234 A CB -1.549 17.458 19.000 0.011 0.000 0.814 234 A HN 0.976 nan 8.150 nan 0.000 0.446 235 S N -0.845 114.859 115.700 0.007 0.000 2.368 235 S HA -0.111 4.353 4.470 -0.010 0.000 0.225 235 S C 1.867 176.477 174.600 0.016 0.000 1.030 235 S CA 1.585 59.784 58.200 -0.001 0.000 0.999 235 S CB -0.404 62.783 63.200 -0.022 0.000 0.844 235 S HN 0.300 nan 8.310 nan 0.000 0.459 236 V N 1.987 121.914 119.914 0.022 0.000 2.453 236 V HA -0.036 4.078 4.120 -0.010 0.000 0.247 236 V C 2.793 178.922 176.094 0.058 0.000 1.048 236 V CA 1.475 63.795 62.300 0.033 0.000 1.049 236 V CB -1.223 30.616 31.823 0.027 0.000 0.672 236 V HN 0.586 nan 8.190 nan 0.000 0.457 237 A N -0.856 122.006 122.820 0.069 0.000 1.908 237 A HA -0.270 4.044 4.320 -0.010 0.000 0.218 237 A C 2.387 180.037 177.584 0.110 0.000 1.181 237 A CA 2.265 54.361 52.037 0.097 0.000 0.627 237 A CB -1.132 17.927 19.000 0.097 0.000 0.818 237 A HN 0.578 nan 8.150 nan 0.000 0.445 238 C N -0.079 119.266 119.300 0.075 0.000 2.413 238 C HA -0.117 4.337 4.460 -0.010 0.000 0.277 238 C C 3.469 178.520 174.990 0.102 0.000 1.228 238 C CA 1.646 60.708 59.018 0.075 0.000 1.731 238 C CB -1.232 26.529 27.740 0.035 0.000 2.042 238 C HN 0.805 nan 8.230 nan 0.000 0.468 239 S N 0.216 115.961 115.700 0.076 0.000 2.406 239 S HA -0.136 4.327 4.470 -0.010 0.000 0.228 239 S C 1.860 176.518 174.600 0.098 0.000 1.020 239 S CA 1.057 59.303 58.200 0.076 0.000 0.965 239 S CB -0.412 62.818 63.200 0.051 0.000 0.798 239 S HN 0.547 nan 8.310 nan 0.000 0.488 240 K N 0.392 120.846 120.400 0.089 0.000 2.057 240 K HA 0.013 4.327 4.320 -0.010 0.000 0.207 240 K C 1.763 178.400 176.600 0.061 0.000 1.049 240 K CA 1.211 57.534 56.287 0.059 0.000 0.931 240 K CB -0.459 32.075 32.500 0.056 0.000 0.714 240 K HN 0.504 nan 8.250 nan 0.000 0.440 241 F N 0.753 120.704 119.950 0.001 0.000 2.206 241 F HA -0.223 4.297 4.527 -0.011 0.000 0.298 241 F C 2.457 178.239 175.800 -0.029 0.000 1.090 241 F CA 0.999 58.986 58.000 -0.022 0.000 1.323 241 F CB -0.107 38.877 39.000 -0.028 0.000 1.028 241 F HN 0.037 nan 8.300 nan 0.000 0.492 242 C N -0.884 118.523 119.300 0.179 0.000 2.432 242 C HA -0.237 4.217 4.460 -0.010 0.000 0.277 242 C C 2.688 177.694 174.990 0.027 0.000 1.249 242 C CA 1.767 60.841 59.018 0.093 0.000 1.725 242 C CB -1.571 26.219 27.740 0.083 0.000 2.028 242 C HN 0.608 nan 8.230 nan 0.000 0.477 243 H N 0.327 119.367 119.070 -0.050 0.000 2.321 243 H HA -0.040 4.509 4.556 -0.011 0.000 0.300 243 H C 2.336 177.583 175.328 -0.136 0.000 1.087 243 H CA 1.721 57.727 56.048 -0.070 0.000 1.319 243 H CB -0.444 29.288 29.762 -0.051 0.000 1.379 243 H HN 0.407 nan 8.280 nan 0.000 0.501 244 G N -0.028 108.795 108.800 0.039 0.000 2.442 244 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.219 244 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.219 244 G C 1.829 176.571 174.900 -0.262 0.000 1.141 244 G CA 0.814 45.834 45.100 -0.133 0.000 0.763 244 G HN 0.593 nan 8.290 nan 0.000 0.554 245 A N 0.770 123.373 122.820 -0.362 0.000 1.898 245 A HA 0.044 4.358 4.320 -0.010 0.000 0.216 245 A C 2.152 179.495 177.584 -0.402 0.000 1.181 245 A CA 1.853 53.546 52.037 -0.574 0.000 0.620 245 A CB -0.348 18.330 19.000 -0.536 0.000 0.819 245 A HN 0.443 nan 8.150 nan 0.000 0.442 246 E N -0.001 120.086 120.200 -0.189 0.000 2.085 246 E HA -0.202 4.142 4.350 -0.010 0.000 0.194 246 E C 1.521 178.070 176.600 -0.085 0.000 0.994 246 E CA 1.295 57.634 56.400 -0.102 0.000 0.801 246 E CB -0.186 29.408 29.700 -0.177 0.000 0.743 246 E HN 0.516 nan 8.360 nan 0.000 0.453 247 D N 0.328 120.667 120.400 -0.101 0.000 2.084 247 D HA -0.143 4.491 4.640 -0.010 0.000 0.194 247 D C 1.921 178.210 176.300 -0.019 0.000 0.990 247 D CA 1.463 55.447 54.000 -0.027 0.000 0.826 247 D CB -0.386 40.447 40.800 0.056 0.000 0.971 247 D HN 0.178 nan 8.370 nan 0.000 0.453 248 A N 0.174 122.934 122.820 -0.101 0.000 1.940 248 A HA -0.168 4.146 4.320 -0.010 0.000 0.219 248 A C 1.375 179.040 177.584 0.135 0.000 1.176 248 A CA 1.023 53.011 52.037 -0.081 0.000 0.631 248 A CB -0.723 18.095 19.000 -0.303 0.000 0.814 248 A HN 0.280 nan 8.150 nan 0.000 0.446 249 W N -0.983 120.319 121.300 0.003 0.000 3.239 249 W HA 0.298 4.953 4.660 -0.009 0.000 0.368 249 W C 0.505 177.022 176.519 -0.004 0.000 1.154 249 W CA -0.557 56.791 57.345 0.005 0.000 1.860 249 W CB -1.290 28.177 29.460 0.012 0.000 1.094 249 W HN 0.535 nan 8.180 nan 0.000 0.643 250 N N 1.001 119.807 118.700 0.176 0.000 2.740 250 N HA -0.226 4.508 4.740 -0.010 0.000 0.248 250 N C -0.694 174.864 175.510 0.080 0.000 1.062 250 N CA 0.577 53.685 53.050 0.096 0.000 0.704 250 N CB -1.496 37.039 38.487 0.081 0.000 0.968 250 N HN 0.115 nan 8.380 nan 0.000 0.547 251 I N 0.754 121.372 120.570 0.080 0.000 2.312 251 I HA 0.265 4.429 4.170 -0.010 0.000 0.290 251 I C 0.466 176.581 176.117 -0.004 0.000 1.008 251 I CA -0.748 60.584 61.300 0.054 0.000 1.226 251 I CB 0.896 38.948 38.000 0.087 0.000 1.371 251 I HN 0.079 nan 8.210 nan 0.000 0.468 252 L N 0.000 121.220 121.223 -0.004 0.000 2.949 252 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 252 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 252 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502